Gaussian 09 GINC-KIMIK2063 CBGUSER 000226816 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 161.94159999999994 0 1 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18316.inp" -scrdir="/scratch/" chk=000226816.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226816 1 2 3 4 5 6 7 8 9 10 11 12 13 79 16 16 14 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 5 5 6 7 7 7 6 4 4 6 6 7 8 9 10 11 12 13 1.9423 1.2379 1.2388 1.5018 1.5212 1.5235 1.0976 1.0974 1.0942 1.0948 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 6 7 7 8 1 1 1 4 4 5 5 5 5 11 11 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 6 7 8 9 8 9 9 4 5 10 5 10 10 11 12 13 12 13 13 125.2422 116.4727 118.2848 112.588 111.3251 109.308 108.7356 108.4502 106.1959 104.7631 111.1314 107.5009 111.8254 108.5329 112.6878 110.015 110.9607 111.6936 107.9555 107.6441 108.4368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 2 3 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 1 5 10 1 5 10 1 4 10 1 4 10 1 4 10 11 12 13 11 12 13 11 12 13 -114.5497 124.9769 0.0539 65.6209 -54.8525 -179.7754 -179.3343 -62.65 59.9339 -56.9318 59.7525 -177.6636 60.0714 176.7558 -60.6603 -175.6918 -56.2929 64.8303 60.4588 179.8577 -59.0191 -54.6063 64.7926 -174.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 67 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 7053 LenC2= 1412 LenP2D= 5425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.27D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00452 0.00486 0.03799 0.04894 0.05246 0.05471 0.05729 0.05774 0.06531 0.08370 0.09662 0.12455 0.15800 0.16002 0.16204 0.16239 0.18151 0.21695 0.22664 0.24991 0.25077 0.29870 0.30427 0.32301 0.33996 0.34052 0.34271 0.34299 0.34355 0.36605 0.73034 0.89649 RFO step: Lambda=-5.66090771D-07. 1 2 0.00114931 0.00000083 0.00000164 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.81764 2.43129 2.42116 2.92221 2.88481 2.92519 2.08589 2.08757 2.07760 2.08548 2.08833 2.08647 2.19486 2.02684 2.06127 1.95509 1.89767 1.87454 1.93040 1.92402 1.87968 1.87318 1.95180 1.84257 1.94328 1.83468 2.00871 1.90977 1.95037 1.94948 1.88209 1.87739 1.89211 -1.80218 2.33967 0.15362 1.36038 -0.78095 -2.96700 3.08541 -1.10230 0.98307 -1.05901 1.03645 3.12182 0.97035 3.06581 -1.13200 -3.09394 -1.01069 1.11242 1.06920 -3.13073 -1.00762 -1.00767 1.07558 -3.08449 0.00007 -0.00041 0.00031 0.00015 -0.00007 0.00006 0.00003 0.00005 0.00007 0.00002 0.00007 0.00003 0.00003 0.00004 -0.00007 -0.00005 0.00010 -0.00003 -0.00003 0.00003 -0.00002 -0.00004 -0.00004 -0.00003 0.00011 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00007 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00006 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00031 -0.00017 0.00030 0.00036 -0.00021 0.00000 0.00008 0.00024 0.00024 0.00025 0.00018 0.00018 0.00014 0.00005 -0.00021 -0.00045 0.00080 -0.00031 -0.00025 0.00027 -0.00003 -0.00008 -0.00030 -0.00060 0.00017 0.00039 0.00039 -0.00019 -0.00002 -0.00005 0.00013 0.00024 -0.00009 -0.00136 -0.00103 -0.00188 -0.00084 -0.00050 -0.00136 0.00139 0.00119 0.00212 0.00133 0.00113 0.00206 0.00154 0.00134 0.00227 0.00020 0.00023 0.00006 -0.00034 -0.00031 -0.00048 -0.00031 -0.00028 -0.00045 0.00052 -0.00046 0.00012 0.00013 -0.00010 0.00032 -0.00006 -0.00010 -0.00009 -0.00020 0.00000 -0.00013 0.00002 0.00007 -0.00011 0.00037 0.00033 -0.00025 0.00015 -0.00049 -0.00013 -0.00015 0.00002 -0.00040 0.00060 0.00011 -0.00022 0.00009 0.00029 -0.00022 -0.00013 -0.00013 0.00008 -0.00083 -0.00113 -0.00130 -0.00022 -0.00052 -0.00070 -0.00091 -0.00068 -0.00023 -0.00024 -0.00001 0.00043 -0.00036 -0.00013 0.00031 0.00066 0.00074 0.00090 -0.00012 -0.00004 0.00012 0.00026 0.00034 0.00049 0.00082 -0.00063 0.00042 0.00049 -0.00031 0.00032 0.00003 0.00014 0.00015 0.00005 0.00017 0.00005 0.00017 0.00012 -0.00031 -0.00008 0.00113 -0.00056 -0.00010 -0.00022 -0.00016 -0.00024 -0.00029 -0.00099 0.00077 0.00050 0.00018 -0.00010 0.00027 -0.00027 0.00000 0.00011 0.00000 -0.00219 -0.00216 -0.00319 -0.00106 -0.00103 -0.00205 0.00048 0.00052 0.00189 0.00108 0.00112 0.00250 0.00118 0.00121 0.00259 0.00086 0.00097 0.00096 -0.00045 -0.00035 -0.00036 -0.00005 0.00005 0.00005 3.81846 2.43066 2.42158 2.92270 2.88450 2.92551 2.08591 2.08771 2.07775 2.08553 2.08851 2.08652 2.19502 2.02696 2.06096 1.95501 1.89880 1.87397 1.93030 1.92380 1.87952 1.87294 1.95151 1.84158 1.94405 1.83518 2.00889 1.90967 1.95064 1.94920 1.88210 1.87750 1.89210 -1.80437 2.33751 0.15043 1.35932 -0.78198 -2.96906 3.08589 -1.10179 0.98496 -1.05793 1.03757 3.12432 0.97152 3.06703 -1.12941 -3.09308 -1.00972 1.11338 1.06875 -3.13108 -1.00798 -1.00772 1.07564 -3.08445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000082 0.003316 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.459531e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 5 5 6 7 7 7 6 4 4 6 6 7 8 9 10 11 12 13 2.0202 1.2866 1.2812 1.5464 1.5266 1.5479 1.1038 1.1047 1.0994 1.1036 1.1051 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 6 7 7 8 1 1 1 4 4 5 5 5 5 11 11 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 6 7 8 9 8 9 9 4 5 10 5 10 10 11 12 13 12 13 13 125.7562 116.1294 118.1021 112.0182 108.7286 107.403 110.6036 110.2383 107.698 107.3251 111.8298 105.5714 111.3418 105.1195 115.0907 109.422 111.748 111.6967 107.836 107.5662 108.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 2 3 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 1 5 10 1 5 10 1 4 10 1 4 10 1 4 10 11 12 13 11 12 13 11 12 -103.2574 134.0532 8.8018 77.9442 -44.7452 -169.9966 176.7812 -63.1574 56.3256 -60.6771 59.3843 178.8674 55.5968 175.6582 -64.8587 -177.2695 -57.9081 63.7371 61.2609 -179.3777 -57.7324 -57.7352 61.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 161.94159999999994 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.602796 0.000000 3.114797 2.199271 0.000000 2.741279 1.237902 1.238797 0.000000 2.866565 3.446196 2.907949 2.503631 0.000000 1.942332 2.333489 2.356497 1.501779 1.521228 0.000000 4.270226 3.624070 3.493588 3.036648 1.523521 2.532915 0.000000 3.028830 3.906275 2.686300 2.774327 1.097584 2.175594 2.144766 0.000000 3.026753 4.327456 3.910632 3.444496 1.097375 2.149952 2.140929 1.755228 0.000000 2.499606 2.402418 3.235200 2.120634 2.189821 1.094158 2.822752 3.100621 2.526894 0.000000 5.025134 4.697086 4.320750 4.043816 2.159073 3.474999 1.094840 2.479983 2.438007 3.802940 0.000000 4.593824 3.656361 4.130033 3.379943 2.170941 2.769746 1.094780 3.064849 2.518130 2.614648 1.770940 0.000000 4.636515 3.240486 3.044796 2.768860 2.179674 2.846664 1.094252 2.495410 3.065931 3.242231 1.767007 1.775856 0.000000 2.3875758 1.2588592 0.9663200 -9.90857 -1.17282 -1.00705 -0.82859 -0.73997 -0.69925 -0.60534 -0.54291 -0.51481 -0.50279 -0.46492 -0.43005 -0.42017 -0.40530 -0.34999 -0.34663 -0.32910 -0.29437 -0.28278 -0.26788 -0.26436 -0.25552 -0.13735 -0.05463 0.03013 0.03481 0.04311 0.06340 0.09181 0.10692 0.11940 0.13786 0.14855 0.15692 0.17422 0.18055 0.19095 0.25019 0.25481 0.26161 0.28289 0.29364 0.31987 0.32743 0.37191 0.38705 0.43037 0.43746 0.44134 0.47006 0.50324 0.53227 0.57085 0.59575 0.66869 0.67720 0.70412 0.71203 0.77582 0.83088 0.88892 0.95735 1.02445 1.05845 1.06056 1.09517 1.11655 1.18381 1.30191 1.58777 1.72321 6.67442 22.42936 22.56030 22.62906 31.21587 41.44655 41.54508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81852 -18.81698 -14.23136 -10.01817 -9.93452 -9.90857 -1.17282 -1.00705 -0.82859 -0.73997 -0.69925 -0.60534 -0.54291 -0.51481 -0.50279 -0.46492 -0.43005 -0.42017 -0.40530 -0.34999 -0.34663 -0.32910 -0.29437 -0.28278 -0.26788 -0.26436 -0.25552 -0.13735 -0.05463 0.03013 0.03481 0.04311 0.06340 0.09181 0.10692 0.11940 0.13786 0.14855 0.15692 0.17422 0.18055 0.19095 0.25019 0.25481 0.26161 0.28289 0.29364 0.31987 0.32743 0.37191 0.38705 0.43037 0.43746 0.44134 0.47006 0.50324 0.53227 0.57085 0.59575 0.66869 0.67720 0.70412 0.71203 0.77582 0.83088 0.88892 0.95735 1.02445 1.05845 1.06056 1.09517 1.11655 1.18381 1.30191 1.58777 1.72321 6.67442 22.42936 22.56030 22.62906 31.21587 41.44655 41.54508 -0.00005 -0.00002 -0.00025 -0.00008 -0.00025 -0.00032 0.00930 -0.00634 0.31939 0.42620 0.23334 0.10277 -0.09862 0.09930 0.01027 0.05750 0.07224 -0.09436 0.04695 0.04689 0.00352 -0.00707 0.00087 -0.00411 -0.00201 -0.00399 0.00913 0.06246 -0.18270 -0.02382 -0.00238 -0.01565 -0.01260 -0.05271 0.02758 0.04555 -0.03279 -0.01213 -0.02478 -0.02692 0.00972 0.01293 -0.02251 0.05721 -0.05007 -0.01694 0.01679 -0.04599 -0.01992 -0.16873 0.07420 -0.00339 0.02835 0.01355 -0.01618 -0.03321 -0.00160 -0.01933 -0.00316 -0.08340 -0.04473 0.03810 0.02022 -0.05486 -0.07923 -0.01509 -0.03551 0.00769 0.00910 -0.01391 -0.02073 0.00548 0.02185 0.07422 0.01759 0.03123 -2.22969 0.03292 0.03020 -0.00614 0.02568 0.00242 -0.00376 -0.00010 0.00012 0.00007 0.00225 0.00061 0.00129 -0.00072 0.00417 0.16743 0.28537 0.16990 0.09211 -0.09803 0.09395 0.00866 0.07190 0.09056 -0.12794 0.06008 0.06988 -0.00130 -0.01826 -0.01461 0.00311 -0.00217 -0.00849 0.01860 0.16907 -0.53860 -0.12490 0.02463 -0.16719 0.01698 -0.21476 -0.12651 0.19413 -0.08166 -0.18505 -0.08298 -0.04058 0.08115 -0.01352 -0.02555 0.21217 -0.01476 -0.22763 -0.17572 -0.11490 0.05513 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0.00363 -0.00231 0.00327 -0.00017 -0.00020 0.00039 0.00164 0.00005 0.00355 -0.00063 -0.00254 -0.01173 -0.00377 0.00219 0.03091 0.01172 -0.00501 0.00734 -0.00357 0.01661 0.08756 -0.01809 0.12978 0.11346 -0.00425 -0.02410 -0.01030 0.01364 0.03472 0.01879 -0.00761 -0.13038 0.02086 0.07522 0.02158 -0.16198 -0.29748 -0.59570 -0.53463 1.55277 -0.77642 0.31514 0.45929 -1.14617 0.45502 -0.09523 -0.13514 -0.34539 0.63678 0.06247 0.35214 -0.17254 0.65145 -0.60155 -0.15373 -0.80558 0.03833 0.89986 0.36952 -0.47053 -0.32169 0.03780 -0.42075 -0.23755 0.27539 -0.51370 -0.65148 -0.24665 1.15635 0.68097 -0.83088 -0.71599 -1.55832 0.45141 -1.70639 -0.40325 0.19232 0.38731 0.00999 -0.52815 -0.10845 -0.05980 0.11461 -0.01930 0.02593 0.00544 0.00000 -0.00002 0.00003 -0.00014 -0.00026 -0.00043 0.00042 -0.00011 0.01400 -0.04755 0.05824 0.10388 0.06084 0.00073 -0.02819 -0.03400 0.03115 -0.06802 -0.15580 -0.05686 -0.09232 -0.19712 0.00335 -0.00111 0.01162 -0.00481 -0.00474 0.00180 0.01849 0.00071 -0.00088 0.02282 0.00054 -0.04548 -0.00636 0.02681 -0.04514 -0.06555 0.07363 0.03363 0.12650 0.01858 -0.11136 0.00543 0.00420 -0.00740 0.00871 -0.00580 -0.02645 0.04013 -0.03007 0.01842 -0.05594 0.00527 0.05178 0.04019 -0.08633 0.03739 0.03290 -0.02104 -0.13097 0.10289 0.00387 -0.15603 0.02554 -0.24890 -0.20202 0.45429 0.38371 -1.09282 -0.24040 0.26695 -0.50955 0.42249 -0.00978 0.03521 0.10826 0.01877 0.01503 -0.00517 -0.00270 0.00084 0.00158 0.00021 0.00014 0.00023 0.00000 0.00032 0.00392 -0.00277 -0.00056 -0.00785 -0.00202 0.00782 0.02121 0.02712 -0.00154 -0.00497 -0.00848 0.02117 -0.03582 -0.08900 -0.02856 -0.08696 -0.17708 0.00509 -0.00609 -0.01596 -0.00511 0.00709 -0.02268 -0.03148 0.10475 0.04998 0.31653 -0.05983 -0.74069 -0.40601 -0.32097 -0.49397 -0.72839 0.70418 1.45173 1.47336 0.07184 -0.26717 0.07145 -0.05310 -0.49428 -0.29006 0.00765 0.57577 0.16813 -0.16076 0.52498 -0.37013 0.20460 -0.08170 0.29653 -0.13932 0.41239 0.21105 -0.29930 -0.28806 -0.01427 0.08113 -0.18856 -0.76951 1.05623 1.07073 -0.48899 -0.91444 1.86134 0.43618 0.11240 0.87234 -0.10140 -0.24137 0.02895 -0.14554 -0.06296 -0.12005 0.10009 -0.00911 -0.01777 0.00397 0.00005 0.00003 -0.00008 -0.00013 -0.00027 -0.00044 0.00054 -0.00047 0.01371 -0.04755 0.05601 0.10827 0.04018 0.02452 0.00938 -0.03769 -0.13338 -0.00138 0.07234 0.04928 -0.17642 0.15611 -0.01056 -0.02879 -0.00729 -0.00352 -0.00946 -0.00104 0.01055 0.00439 0.00338 0.01405 -0.02763 -0.02906 -0.01342 -0.01275 -0.02518 0.07234 -0.13007 -0.01045 0.01560 0.09261 0.01776 0.09304 0.04214 0.00664 0.00350 0.05003 0.02828 0.00871 -0.01772 0.02481 -0.05120 0.01997 0.03529 0.05483 0.03876 -0.13445 -0.02238 -0.02195 -0.19729 0.08023 -0.04397 -0.05421 -0.00425 -0.20991 -0.03694 0.46005 -0.96683 -0.19993 0.74892 0.05137 0.40132 0.49053 -0.18252 0.03209 0.08066 0.01835 0.01715 -0.00537 0.00415 -0.00574 0.00150 -0.00009 -0.00014 0.00008 -0.00025 0.00033 0.00404 0.00283 -0.00066 -0.00508 -0.00315 0.00347 0.02551 0.01340 0.01681 0.00142 -0.00185 -0.05877 0.01001 0.04005 0.04273 -0.14420 0.11660 0.02675 -0.03868 -0.00267 -0.00494 -0.01203 0.00051 0.00621 0.08943 0.07022 0.22443 -0.31021 -0.42841 -0.35645 -0.94308 0.06441 1.03096 -0.88205 -0.35647 0.47663 1.60115 -0.05010 0.14664 0.66100 0.09678 -0.34883 0.38917 -0.32673 -0.24619 0.25941 0.76783 -0.27467 0.22053 -0.48035 -0.08080 0.31885 -0.37066 -0.24391 -0.05927 -0.41645 -0.23553 -0.35627 -0.23343 -0.64092 1.01632 0.92819 -0.31200 1.98295 0.13492 -1.42689 0.42955 -0.77527 -0.24393 0.30365 0.04522 0.01153 -0.05121 -0.13724 0.10053 -0.00314 0.01554 0.00280 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21541 0.77286 1.26152 1.03918 1.36277 0.42872 0.24784 0.49907 0.02364 0.02170 0.02379 1.13268 0.85887 0.98794 0.91975 1.08828 1.08295 1.15051 0.34237 0.30106 0.31013 1.13268 0.85886 0.98761 0.91983 1.14513 1.25468 0.92173 0.37275 0.40195 0.17048 1.15960 0.83064 0.91218 0.51020 0.99358 0.99721 0.96412 0.23968 0.19258 0.02228 1.17424 0.81427 0.72806 0.59274 0.83888 0.91315 0.93599 0.04210 0.12038 0.16535 1.17452 0.81391 0.74628 0.74159 0.85253 0.72246 0.97114 0.08420 0.08235 0.29428 1.17419 0.81439 0.72534 0.68051 0.91564 0.88494 0.93287 0.19749 0.14175 0.20778 0.50970 0.22262 0.51154 0.24579 0.50905 0.15473 0.51217 0.25021 0.51359 0.26649 0.51332 0.24864 3.5227 1.2624 1.0120 3.8765 -49.7470 -53.5729 -52.7665 -2.5603 -0.2101 0.5088 2.2818 -1.5441 -0.7377 -2.5603 -0.2101 0.5088 14.3173 -55.3225 0.0748 3.8609 -14.3892 -3.4132 7.7436 -17.4970 -5.3685 0.2794 -528.4198 -603.2470 -157.5821 54.7168 -0.6490 39.5797 -8.7178 2.9008 -7.3834 -192.6929 -121.1243 -136.0780 -1.9961 5.9868 17.2423 0 0 0 0 0 0 0 0 0 0 0 0 0 161.94159999999994 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.666634 0.000000 3.414204 2.285446 0.000000 2.886707 1.286581 1.281224 0.000000 2.950465 3.572282 2.887183 2.537699 0.000000 2.020206 2.408093 2.428846 1.546366 1.526578 0.000000 4.372530 3.793718 3.407024 3.065037 1.547944 2.549196 0.000000 3.101300 3.980755 2.605047 2.757844 1.103804 2.151955 2.194777 0.000000 3.032637 4.432624 3.909554 3.474015 1.104695 2.135315 2.190788 1.783286 0.000000 2.546055 2.407575 3.271640 2.118221 2.227686 1.099421 2.843792 3.110433 2.570597 0.000000 5.127805 4.869300 4.203803 4.067259 2.179481 3.495002 1.103589 2.534174 2.506443 3.847501 0.000000 4.691284 3.864927 4.099009 3.447852 2.210213 2.812911 1.105099 3.121693 2.567145 2.662140 1.785007 0.000000 4.757085 3.397120 2.910032 2.771266 2.208819 2.857182 1.104111 2.546593 3.117283 3.228221 1.781142 1.791919 0.000000 2.2809465 1.1641413 0.9031922 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 7053 LenC2= 1412 LenP2D= 5390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.82D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -335.737433716246 -335.835203982021 -0.097770265775 -335.978902967965 -0.143698985944 -335.615389901944 0.363513066021 -335.964834477840 -0.349444575897 -336.004712807252 -0.039878329412 -336.005070406459 -0.000357599207 -336.005132118184 -0.000061711724 -336.005134179774 -0.000002061590 -336.005134450695 -0.000000270921 -336.005134460957 -0.000000010262 -336.005134461126 -0.000000000169 -336.005134461132 -0.000000000006 -336.005134461134 -0.000000000002 -336.005134461 14 3.262458027821e+02 -1.372377947731e+03 4.146353467699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7021040. IVT= 40239 IEndB= 40239 NGot= 498073600 MDV= 491955521 LenX= 491955521 LenY= 491948191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.38591788e+00 4.96683749e-01 3.98153471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 35 8 8 7 6 6 6 1 1 1 1 1 1 -0.011169685 0.027623382 -0.000933240 -0.022307204 -0.039701729 0.047332868 -0.006031411 -0.002601070 -0.058071128 0.018536801 0.016700669 0.007526447 0.006202534 0.001698362 -0.005808351 0.018402639 0.006510756 0.001586728 0.001515306 -0.005783405 0.003102688 -0.006063576 0.002016721 -0.003653844 -0.001453813 0.005904203 0.003793992 -0.002224366 -0.003503393 0.002856051 0.004941208 0.000229148 -0.002244409 0.001961096 -0.002936254 0.006599313 -0.002309528 -0.006157390 -0.002087114 0.058071128 0.016065237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -336.013653894752 -336.015564229997 -0.001910335245 -336.015467744256 0.000096485741 -336.015577432153 -0.000109687897 -336.015591701993 -0.000014269840 -336.015592652786 -0.000000950793 -336.015592692697 -0.000000039911 -336.015592693195 -0.000000000498 -336.015592693364 -0.000000000169 -336.015592693379 -0.000000000015 -336.015592693379 0.000000000000 -336.015592693 11 3.257249067081e+02 -1.358314884633e+03 4.080214379072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7021040. IVT= 40239 IEndB= 40239 NGot= 498073600 MDV= 491955521 LenX= 491955521 LenY= 491948191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824275 -18.824076 -14.226689 -10.026213 -9.939613 -9.914637 -1.132060 -0.979565 -0.810803 -0.735820 -0.691277 -0.606269 -0.545874 -0.497398 -0.492880 -0.462729 -0.425521 -0.414127 -0.401087 -0.347471 -0.345463 -0.332495 -0.291417 -0.283072 -0.269121 -0.264296 -0.258635 -0.153197 -0.074682 0.018298 0.031425 0.037977 0.053884 0.085158 0.103560 0.110805 0.125796 0.141967 0.147988 0.154769 0.174524 0.182034 0.232396 0.249437 0.261830 0.269096 0.282610 0.306724 0.332957 0.366361 0.382815 0.412848 0.429592 0.440608 0.468500 0.496477 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21713 0.77110 1.26842 1.00661 1.37058 0.45292 0.25088 0.52286 0.02341 0.01931 0.02483 1.13279 0.85880 0.99524 0.93272 1.05153 1.10238 1.12250 0.33253 0.33699 0.31634 1.13278 0.85879 0.99406 0.93403 1.16408 1.22582 0.89137 0.39176 0.40739 0.18007 1.15976 0.83058 0.91156 0.57103 0.97145 0.97488 0.94202 0.23664 0.20315 0.02550 1.17428 0.81428 0.72840 0.60970 0.83237 0.90631 0.93219 0.04306 0.11941 0.16032 1.17467 0.81389 0.74911 0.75057 0.82949 0.69335 0.96043 0.08596 0.09412 0.26360 1.17423 0.81441 0.72428 0.69393 0.90914 0.87475 0.92716 0.19755 0.14607 0.20818 0.50618 0.22779 0.50806 0.25332 0.50703 0.17025 0.50854 0.25468 0.50924 0.27166 0.50878 0.25265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C H H H H H H 0.071960 -0.181827 -0.180159 0.173455 -0.320325 -0.415212 -0.669709 0.266029 0.238618 0.322720 0.236778 0.219106 0.238565 0.00000 1.41679461e+00 4.70056751e-01 3.82672950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6011 1.1948 0.9727 3.9168 -50.1903 -53.4480 -52.9932 -2.7028 0.3412 -0.0460 2.0202 -1.2375 -0.7827 -2.7028 0.3412 -0.0460 15.4128 -58.6778 -3.5575 3.8663 -15.8849 -5.4973 7.6198 -18.9682 -5.2414 -0.0611 -542.5335 -647.5259 -168.1370 54.6886 10.0842 39.3727 -22.4139 12.5262 -23.4156 -203.2278 -124.5728 -147.7072 -5.6420 7.2413 17.8647 0 -336.0155927 3.007E-9 1.685E-4 1.5019688,-0.9200423,-0.5819265,-2.0094565,0.2536444,-0.0342024 C01 [X(C3H6Br1N1O2)] 1.4167946 0.4700568 0.3826729 @ -0.000018653 0.000077263 0.000004373 0.000215271 0.000202305 -0.000302237 0.000036720 -0.000019559 -0.000324857 -0.000438587 -0.000196891 0.000575213 -0.000210497 0.000072214 -0.000068392 0.000335802 -0.000193158 -0.000038891 0.000015627 -0.000044510 0.000011400 0.000102127 0.000016106 -0.000039881 0.000018697 0.000028761 0.000049903 -0.000038532 0.000107028 0.000080662 0.000017388 0.000008753 -0.000001798 0.000005855 -0.000039925 0.000069099 -0.000041217 -0.000018386 -0.000014595 161.94159999999994 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000226816 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.94159999999994 0 1 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18766.inp" -scrdir="/scratch/" chk=000226816-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226816 1 2 3 4 5 6 7 8 9 10 11 12 13 79 16 16 14 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000181 0.015557 0.005840 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.033051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 288.5529602388 83 187 83 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 161.94159999999994 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.666634 0.000000 3.414204 2.285446 0.000000 2.886708 1.286580 1.281224 0.000000 2.950465 3.572282 2.887183 2.537699 0.000000 2.020206 2.408092 2.428845 1.546366 1.526578 0.000000 4.372530 3.793717 3.407024 3.065036 1.547944 2.549196 0.000000 3.101300 3.980754 2.605046 2.757844 1.103804 2.151956 2.194777 0.000000 3.032638 4.432624 3.909554 3.474016 1.104695 2.135315 2.190787 1.783286 0.000000 2.546056 2.407574 3.271640 2.118221 2.227686 1.099421 2.843792 3.110433 2.570597 0.000000 5.127805 4.869300 4.203803 4.067258 2.179481 3.495002 1.103590 2.534174 2.506442 3.847501 0.000000 4.691284 3.864926 4.099009 3.447852 2.210212 2.812911 1.105099 3.121693 2.567144 2.662140 1.785007 0.000000 4.757085 3.397120 2.910032 2.771266 2.208819 2.857182 1.104111 2.546593 3.117283 3.228221 1.781142 1.791919 0.000000 C3H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 161.94159999999994 AuxInfo=1/0/N:7,5,6,1,4,2,3/E:(6,7)/CRV:6.1,7.1/rA:13BrO1O1NCCCHHHHHH/rB:;;s2s3;;s1s4s5;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 2.2809469 1.1641411 0.9031921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 7053 LenC2= 1412 LenP2D= 5390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 83 RedAO= T EigKep= 5.82D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -335.735537062274 -335.832890825011 -0.097353762737 -335.995093871888 -0.162203046877 -336.005083676781 -0.009989804893 -335.999084187147 0.005999489633 -336.011891847400 -0.012807660252 -336.015567707765 -0.003675860365 -336.015581060627 -0.000013352863 -336.015581212897 -0.000000152270 -336.015581231452 -0.000000018554 -336.015581232325 -0.000000000874 -336.015581232382 -0.000000000056 -336.015581232385 -0.000000000003 -336.015581232 13 3.257248021165e+02 -1.358314642289e+03 4.080212987015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7021176. IVT= 40375 IEndB= 40375 NGot= 402653184 MDV= 396534969 LenX= 396534969 LenY= 396527639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652967 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6998813. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.60D-15 2.38D-09 XBig12= 1.37D+02 7.70D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.60D-15 2.38D-09 XBig12= 6.27D+01 1.86D+00. 39 vectors produced by pass 2 Test12= 3.60D-15 2.38D-09 XBig12= 2.43D-01 1.09D-01. 39 vectors produced by pass 3 Test12= 3.60D-15 2.38D-09 XBig12= 1.25D-04 1.88D-03. 25 vectors produced by pass 4 Test12= 3.60D-15 2.38D-09 XBig12= 9.33D-09 1.32D-05. 3 vectors produced by pass 5 Test12= 3.60D-15 2.38D-09 XBig12= 6.16D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.628 0.932 54.567 -2.991 -4.453 53.666 128.185 8.839 88.626 -8.633 -26.867 148.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT182.500S Mon Jan 8 17:52:32 2018 -18.82428 -18.82408 -14.22669 -10.02621 -9.93962 -9.91465 -1.13206 -0.97957 -0.81081 -0.73583 -0.69128 -0.60627 -0.54588 -0.49740 -0.49288 -0.46273 -0.42552 -0.41413 -0.40109 -0.34747 -0.34547 -0.33250 -0.29142 -0.28307 -0.26913 -0.26430 -0.25864 -0.15320 -0.07469 0.01829 0.03142 0.03796 0.05388 0.08516 0.10355 0.11080 0.12579 0.14197 0.14799 0.15477 0.17453 0.18203 0.23239 0.24944 0.26182 0.26910 0.28260 0.30671 0.33293 0.36633 0.38282 0.41284 0.42957 0.44054 0.46852 0.49647 0.54273 0.56344 0.59020 0.66155 0.67472 0.71044 0.71887 0.77613 0.82089 0.88611 0.95524 1.01624 1.04976 1.05896 1.08889 1.11027 1.18601 1.28282 1.55452 1.67045 6.40543 22.41890 22.55376 22.61447 31.21164 41.42352 41.51009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C H H H H H H 0.071942 -0.181837 -0.180155 0.173462 -0.320360 -0.415162 -0.669701 0.266035 0.238625 0.322702 0.236782 0.219111 0.238558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O N C C C 0.071942 -0.181837 -0.180155 0.173462 0.184299 -0.092459 0.024749 0.00000 2.15714190e-01 -1.46936086e+00 -4.11403519e-01 7.86282563e+01 9.31761753e-01 5.45671208e+01 -2.99099314e+00 -4.45339617e+00 5.36656842e+01 -10.3144 -5.5864 0.0007 0.0008 0.0009 6.3335 41.9597 99.6459 158.4489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8807 99.6383 158.4478 173.4484 200.8194 284.0264 298.9765 451.7677 585.8613 603.2044 733.4342 767.1663 829.3134 915.9298 1031.1932 1077.6395 1124.6073 1186.5911 1214.4113 1237.6126 1286.8363 1330.0228 1397.8439 1431.9800 1457.7672 1476.9990 1485.0212 2991.8710 3024.8308 3076.1641 3094.7685 3099.8425 3122.6367 11.8623 2.2776 6.8241 3.7787 1.3368 3.0396 4.1800 4.7761 4.1310 5.6301 5.1469 3.1869 1.7220 1.9332 2.4009 1.5816 2.1882 1.6610 2.4884 1.6393 1.1855 1.4103 1.2195 3.1258 1.2114 1.0522 1.0475 1.0360 1.0610 1.1009 1.0993 1.1011 1.0899 0.0123 0.0133 0.1009 0.0670 0.0318 0.1445 0.2201 0.5743 0.8354 1.2070 1.6312 1.1051 0.6978 0.9556 1.5042 1.0821 1.6306 1.3779 2.1622 1.4794 1.1566 1.4699 1.4039 3.7765 1.5167 1.3524 1.3610 5.4636 5.7195 6.1379 6.2036 6.2340 6.2613 0.2184 0.6394 1.7909 1.3305 1.2347 2.9827 3.8604 7.6422 8.0013 19.7291 20.8314 29.2205 2.0410 19.7625 3.8299 17.8970 5.0165 32.6161 54.3248 28.2510 9.0925 13.4671 13.5767 116.1948 9.0195 14.8879 14.9356 21.1134 7.1305 3.5290 20.8444 22.4657 2.5418 35 8 8 7 6 6 6 1 1 1 1 1 1 -0.02 -0.03 0.07 0.58 -0.22 -0.06 -0.47 0.16 0.06 0.00 0.00 -0.01 0.02 0.03 -0.13 -0.05 0.05 -0.04 0.02 0.14 -0.17 0.03 -0.04 -0.13 0.06 0.03 -0.18 -0.09 0.09 -0.04 0.07 0.12 -0.25 0.00 0.24 -0.18 -0.01 0.14 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